Efficient structural and energetic screening of fullerene encapsulation in a large supramolecular double decker macrocycle

Autor:	Fabian Bohle, Stefan Grimme
Rok vydání:	2019
Předmět:	Materials science Fullerene Binding free energy fullerene Supramolecular chemistry General Chemistry GFN2-xTB 010402 general chemistry 01 natural sciences 0104 chemical sciences lcsh:Chemistry Crystallography Tight binding lcsh:QD1-999 Double decker binding free energy
Zdroj:	Journal of the Serbian Chemical Society, Vol 84, Iss 8, Pp 837-844 (2019)
ISSN:	1820-7421 0352-5139
DOI:	10.2298/jsc190701079b
Popis:	Recently, Tanaka et al. have synthesized an organometallic supramolecular double decker macrocycle for encapsulating fullerene C70. We investigate this captivating system consisting of about 500 atoms with the robust quantum mechanical tight binding method GFN2-xTB and evaluate our computational results against an experimentally measured change in association free energy (?Ga). Further, GFN2-xTB was used to screen higher fullerene isomers and predict the best binding guest for this specific macrocycle.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1839aeb15aac9975bc24c4e1da67fd6c https://doi.org/10.2298/jsc190701079b Zobrazit plný text záznamu Plný text ve formátu PDF